MMsINC Database Search


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MMsINC code: MMs01753962

Type: Neutral
Formula: C₁₈H₁₅N₅O₂

SMILES:

O=C1Nc2n(nc(n2)NC(=O)c2ccccc2)C(C1)c1ccccc1

InChI:

InChI=1/C18H15N5O2/c24-15-11-14(12-7-3-1-4-8-12)23-18(19-15)21-17(22-23)20-16(25)13-9-5-2-6-10-13/h1-10,14H,11H2,(H2,19,20,21,22,24,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6059 kcal/mol

Physical Properties
Molecular Weight: 333.351 g/mol	logS: -5.05161	SlogP: 2.5575	Reactive groups: 0

Topological Properties
Globularity: 0.0770676	Sterimol/B1: 2.83123	Sterimol/B2: 2.91148	Sterimol/B3: 5.31645
Sterimol/B4: 7.15536	Sterimol/L: 16.5019

Surface and Volume Properties
Accessible surface: 576.066	Positive charged surface: 313.554	Negative charged surface: 262.512	Volume: 302.125
Hydrophobic surface: 410.091	Hydrophilic surface: 165.975

Pharmacophoric Properties
Hydrogen bond donors: 2	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.