MMsINC Database Search


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MMsINC code: MMs00066019

Type: Neutral
Formula: C₁₈H₁₆N₆O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1[nH]nc(c1)-c1n(ccc1)C

InChI:

InChI=1/C18H16N6O/c1-24-8-4-7-17(24)15-9-16(22-21-15)18(25)23-20-11-12-10-19-14-6-3-2-5-13(12)14/h2-11,19H,1H3,(H,21,22)(H,23,25)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0281 kcal/mol

Physical Properties
Molecular Weight: 332.367 g/mol	logS: -3.11822	SlogP: 3.0196	Reactive groups: 0

Topological Properties
Globularity: 0.00166765	Sterimol/B1: 2.1042	Sterimol/B2: 2.48166	Sterimol/B3: 2.7974
Sterimol/B4: 6.8088	Sterimol/L: 19.698

Surface and Volume Properties
Accessible surface: 602.988	Positive charged surface: 344.242	Negative charged surface: 252.673	Volume: 315.125
Hydrophobic surface: 392.167	Hydrophilic surface: 210.821

Pharmacophoric Properties
Hydrogen bond donors: 4	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.