MMsINC Database Search


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MMsINC code: MMs02876223

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O=C(Nc1ccccc1)NNc1ccc(cc1)C

InChI:

InChI=1/C14H15N3O/c1-11-7-9-13(10-8-11)16-17-14(18)15-12-5-3-2-4-6-12/h2-10,16H,1H3,(H2,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7887 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -3.42326	SlogP: 3.14362	Reactive groups: 0

Topological Properties
Globularity: 0.00995727	Sterimol/B1: 2.48813	Sterimol/B2: 2.58298	Sterimol/B3: 3.61011
Sterimol/B4: 3.89052	Sterimol/L: 17.0838

Surface and Volume Properties
Accessible surface: 497.649	Positive charged surface: 278.307	Negative charged surface: 219.342	Volume: 240.5
Hydrophobic surface: 417.492	Hydrophilic surface: 80.157

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.