MMsINC Database Search


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MMsINC code: MMs00083393

Type: Neutral
Formula: C₁₄H₁₃N₃

SMILES:

n12nc(cc1N=C(C=C2C)C)-c1ccccc1

InChI:

InChI=1/C14H13N3/c1-10-8-11(2)17-14(15-10)9-13(16-17)12-6-4-3-5-7-12/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2353 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -3.61194	SlogP: 3.5169	Reactive groups: 0

Topological Properties
Globularity: 0.0083168	Sterimol/B1: 2.37718	Sterimol/B2: 2.43486	Sterimol/B3: 2.5121
Sterimol/B4: 6.35098	Sterimol/L: 14.7944

Surface and Volume Properties
Accessible surface: 460.67	Positive charged surface: 252.905	Negative charged surface: 207.765	Volume: 228.125
Hydrophobic surface: 424.959	Hydrophilic surface: 35.711

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.