MMsINC Database Search


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MMsINC code: MMs00122669

Type: Neutral
Formula: C₁₇H₁₉N₅O₃

SMILES:

OC1CN(c2n(c3c(n2)N(C)C(=O)N(C)C3=O)C1)c1cc(ccc1)C

InChI:

InChI=1/C17H19N5O3/c1-10-5-4-6-11(7-10)21-8-12(23)9-22-13-14(18-16(21)22)19(2)17(25)20(3)15(13)24/h4-7,12,23H,8-9H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6467 kcal/mol

Physical Properties
Molecular Weight: 341.371 g/mol	logS: -3.46156	SlogP: 1.61232	Reactive groups: 0

Topological Properties
Globularity: 0.0277201	Sterimol/B1: 2.01789	Sterimol/B2: 2.55343	Sterimol/B3: 3.40626
Sterimol/B4: 9.78301	Sterimol/L: 15.0495

Surface and Volume Properties
Accessible surface: 551.99	Positive charged surface: 392.464	Negative charged surface: 159.526	Volume: 311.375
Hydrophobic surface: 407.647	Hydrophilic surface: 144.343

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.