MMsINC Database Search


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MMsINC code: MMs00488883

Type: Neutral
Formula: C₁₂H₁₀N₄

SMILES:

[nH]1c2c(nc1-c1ccncc1)cc(N)cc2

InChI:

InChI=1/C12H10N4/c13-9-1-2-10-11(7-9)16-12(15-10)8-3-5-14-6-4-8/h1-7H,13H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8261 kcal/mol

Physical Properties
Molecular Weight: 210.24 g/mol	logS: -2.95298	SlogP: 2.2071	Reactive groups: 0

Topological Properties
Globularity: 4.03063e-07	Sterimol/B1: 2.0999	Sterimol/B2: 2.10002	Sterimol/B3: 3.18926
Sterimol/B4: 4.89469	Sterimol/L: 13.9498

Surface and Volume Properties
Accessible surface: 418.126	Positive charged surface: 284.228	Negative charged surface: 133.898	Volume: 204
Hydrophobic surface: 306.395	Hydrophilic surface: 111.731

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.