MMsINC Database Search


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MMsINC code: MMs01731439

Type: Neutral
Formula: C₁₈H₁₆N₆O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)CCn1nnc2c1cccc2

InChI:

InChI=1/C18H16N6O/c25-18(9-10-24-17-8-4-3-7-16(17)21-23-24)22-20-12-13-11-19-15-6-2-1-5-14(13)15/h1-8,11-12,19H,9-10H2,(H,22,25)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0255 kcal/mol

Physical Properties
Molecular Weight: 332.367 g/mol	logS: -3.4022	SlogP: 2.7194	Reactive groups: 0

Topological Properties
Globularity: 0.0432251	Sterimol/B1: 2.48175	Sterimol/B2: 4.30803	Sterimol/B3: 4.51141
Sterimol/B4: 7.15703	Sterimol/L: 19.3118

Surface and Volume Properties
Accessible surface: 600.125	Positive charged surface: 326.798	Negative charged surface: 267.484	Volume: 315.625
Hydrophobic surface: 416.252	Hydrophilic surface: 183.873

Pharmacophoric Properties
Hydrogen bond donors: 2	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.