MMsINC Database Search


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MMsINC code: MMs00563735

Type: Neutral
Formula: C₁₁H₁₀N₄

SMILES:

n1c2c(n(C)c1C)cc1nccnc1c2

InChI:

InChI=1/C11H10N4/c1-7-14-10-5-8-9(13-4-3-12-8)6-11(10)15(7)2/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7689 kcal/mol

Physical Properties
Molecular Weight: 198.229 g/mol	logS: -0.99008	SlogP: 2.18412	Reactive groups: 0

Topological Properties
Globularity: 0.0135771	Sterimol/B1: 2.10227	Sterimol/B2: 2.51204	Sterimol/B3: 3.2682
Sterimol/B4: 4.97183	Sterimol/L: 12.758

Surface and Volume Properties
Accessible surface: 397.092	Positive charged surface: 285.644	Negative charged surface: 111.448	Volume: 191.5
Hydrophobic surface: 328.411	Hydrophilic surface: 68.681

Pharmacophoric Properties
Hydrogen bond donors: 0	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.