MMsINC Database Search


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MMsINC code: MMs03204152

Type: Neutral
Formula: C₁₁H₁₀N₄

SMILES:

n1c2c3ncn(c3ccc2ncc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4668 kcal/mol

Physical Properties
Molecular Weight: 198.229 g/mol	logS: -1.31118	SlogP: 2.18412	Reactive groups: 0

Topological Properties
Globularity: 0.0131217	Sterimol/B1: 2.5121	Sterimol/B2: 2.51223	Sterimol/B3: 3.12077
Sterimol/B4: 5.84319	Sterimol/L: 12.8587

Surface and Volume Properties
Accessible surface: 398.23	Positive charged surface: 294.657	Negative charged surface: 103.572	Volume: 195.75
Hydrophobic surface: 333.924	Hydrophilic surface: 64.306

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.