MMsINC Database Search


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MMsINC code: MMs03169348

Type: Neutral
Formula: C₁₉H₁₅N₃

SMILES:

n1c2c(cccc2)c(NNc2ccccc2)c2c1cccc2

InChI:

InChI=1/C19H15N3/c1-2-8-14(9-3-1)21-22-19-15-10-4-6-12-17(15)20-18-13-7-5-11-16(18)19/h1-13,21H,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.767 kcal/mol

Physical Properties
Molecular Weight: 285.35 g/mol	logS: -4.95614	SlogP: 4.827	Reactive groups: 0

Topological Properties
Globularity: 0.027032	Sterimol/B1: 2.69106	Sterimol/B2: 3.04345	Sterimol/B3: 5.06406
Sterimol/B4: 7.24999	Sterimol/L: 14.7802

Surface and Volume Properties
Accessible surface: 522.822	Positive charged surface: 275.042	Negative charged surface: 238.213	Volume: 284.875
Hydrophobic surface: 483.829	Hydrophilic surface: 38.993

Pharmacophoric Properties
Hydrogen bond donors: 2	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.