MMsINC Database Search


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MMsINC code: MMs02040566

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O=C1NN=C(c2c1cccc2)CNC(=O)C1CCCC1

InChI:

InChI=1/C15H17N3O2/c19-14(10-5-1-2-6-10)16-9-13-11-7-3-4-8-12(11)15(20)18-17-13/h3-4,7-8,10H,1-2,5-6,9H2,(H,16,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5145 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -3.70332	SlogP: 1.4405	Reactive groups: 0

Topological Properties
Globularity: 0.0314283	Sterimol/B1: 2.53358	Sterimol/B2: 2.95204	Sterimol/B3: 3.43708
Sterimol/B4: 6.72089	Sterimol/L: 15.9985

Surface and Volume Properties
Accessible surface: 505.016	Positive charged surface: 332.334	Negative charged surface: 172.681	Volume: 261.25
Hydrophobic surface: 368.088	Hydrophilic surface: 136.928

Pharmacophoric Properties
Hydrogen bond donors: 2	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.