MMsINC Database Search


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MMsINC code: MMs00142530

Type: Neutral
Formula: C₂₀H₁₉N₅O₃

SMILES:

OC1CN(c2n(c3c(n2)N(C)C(=O)N(C)C3=O)C1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H19N5O3/c1-22-17-16(18(27)23(2)20(22)28)25-11-15(26)10-24(19(25)21-17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,15,26H,10-11H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8926 kcal/mol

Physical Properties
Molecular Weight: 377.404 g/mol	logS: -4.86552	SlogP: 2.4571	Reactive groups: 0

Topological Properties
Globularity: 0.022431	Sterimol/B1: 2.21349	Sterimol/B2: 2.51407	Sterimol/B3: 3.45668
Sterimol/B4: 9.99868	Sterimol/L: 16.4049

Surface and Volume Properties
Accessible surface: 591.354	Positive charged surface: 398.133	Negative charged surface: 181.829	Volume: 341.375
Hydrophobic surface: 447.358	Hydrophilic surface: 143.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.