MMsINC Database Search


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MMsINC code: MMs01745566

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O=C1N(C(=O)CC1NNc1ccccc1)c1ccccc1

InChI:

InChI=1/C16H15N3O2/c20-15-11-14(18-17-12-7-3-1-4-8-12)16(21)19(15)13-9-5-2-6-10-13/h1-10,14,17-18H,11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1583 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.00557	SlogP: 1.9352	Reactive groups: 0

Topological Properties
Globularity: 0.0817346	Sterimol/B1: 3.13241	Sterimol/B2: 3.40201	Sterimol/B3: 4.49969
Sterimol/B4: 6.30106	Sterimol/L: 14.9383

Surface and Volume Properties
Accessible surface: 516.283	Positive charged surface: 271.528	Negative charged surface: 244.755	Volume: 265.75
Hydrophobic surface: 425.871	Hydrophilic surface: 90.412

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.