MMsINC Database Search


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MMsINC code: MMs00138068

Type: Neutral
Formula: C₁₇H₁₅N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1c2c(ccc1)cccc2)N)C

InChI:

InChI=1/C17H15N5O2/c1-21-14-13(15(23)20-17(21)24)22(16(18)19-14)9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8H,9H2,1H3,(H2,18,19)(H,20,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7504 kcal/mol

Physical Properties
Molecular Weight: 321.34 g/mol	logS: -4.76272	SlogP: 2.2328	Reactive groups: 0

Topological Properties
Globularity: 0.150218	Sterimol/B1: 4.27141	Sterimol/B2: 4.47425	Sterimol/B3: 4.51495
Sterimol/B4: 5.18218	Sterimol/L: 15.6503

Surface and Volume Properties
Accessible surface: 531.054	Positive charged surface: 333.405	Negative charged surface: 187.498	Volume: 290.25
Hydrophobic surface: 328.254	Hydrophilic surface: 202.8

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.