MMsINC Database Search


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MMsINC code: MMs01606445

Type: Neutral
Formula: C₁₈H₁₅N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)C)-c1ccncc1)Cc1ccccc1

InChI:

InChI=1/C18H15N5O2/c1-22-14-16(20-15(22)13-7-9-19-10-8-13)23(18(25)21-17(14)24)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,21,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3521 kcal/mol

Physical Properties
Molecular Weight: 333.351 g/mol	logS: -3.98974	SlogP: 2.9777	Reactive groups: 0

Topological Properties
Globularity: 0.0778562	Sterimol/B1: 2.56382	Sterimol/B2: 3.71392	Sterimol/B3: 4.65586
Sterimol/B4: 7.62095	Sterimol/L: 15.1513

Surface and Volume Properties
Accessible surface: 540.685	Positive charged surface: 355.922	Negative charged surface: 184.764	Volume: 307
Hydrophobic surface: 395.874	Hydrophilic surface: 144.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.