MMsINC Database Search


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MMsINC code: MMs00106018

Type: Neutral
Formula: C₁₆H₁₅N₅O

SMILES:

O=C(N\N=C\c1ccncc1)Cn1c2c(nc1C)cccc2

InChI:

InChI=1/C16H15N5O/c1-12-19-14-4-2-3-5-15(14)21(12)11-16(22)20-18-10-13-6-8-17-9-7-13/h2-10H,11H2,1H3,(H,20,22)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9612 kcal/mol

Physical Properties
Molecular Weight: 293.33 g/mol	logS: -2.61245	SlogP: 2.15642	Reactive groups: 0

Topological Properties
Globularity: 0.0820436	Sterimol/B1: 2.15492	Sterimol/B2: 3.48367	Sterimol/B3: 4.38368
Sterimol/B4: 8.01989	Sterimol/L: 17.0074

Surface and Volume Properties
Accessible surface: 560.928	Positive charged surface: 364.719	Negative charged surface: 196.209	Volume: 282.875
Hydrophobic surface: 446.851	Hydrophilic surface: 114.077

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

MMs00106019
ASINEX-ZINC00276045