MMsINC Database Search


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MMsINC code: MMs00079778

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

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

InChI:

InChI=1/C15H15N3/c1-10-11(2)16-15-9-14(17-18(15)12(10)3)13-7-5-4-6-8-13/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8156 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -3.62889	SlogP: 3.907	Reactive groups: 0

Topological Properties
Globularity: 0.0104179	Sterimol/B1: 2.50331	Sterimol/B2: 2.51788	Sterimol/B3: 3.57256
Sterimol/B4: 5.32943	Sterimol/L: 14.9129

Surface and Volume Properties
Accessible surface: 469.909	Positive charged surface: 261.77	Negative charged surface: 208.139	Volume: 245.125
Hydrophobic surface: 434.944	Hydrophilic surface: 34.965

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.