MMsINC Database Search


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MMsINC code: MMs01694587

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O=C1NN=C(c2c1cccc2)CC(=O)NC(CC)C

InChI:

InChI=1/C14H17N3O2/c1-3-9(2)15-13(18)8-12-10-6-4-5-7-11(10)14(19)17-16-12/h4-7,9H,3,8H2,1-2H3,(H,15,18)(H,17,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8839 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -3.10213	SlogP: 1.4389	Reactive groups: 0

Topological Properties
Globularity: 0.0642513	Sterimol/B1: 2.23037	Sterimol/B2: 3.4343	Sterimol/B3: 5.32554
Sterimol/B4: 5.8005	Sterimol/L: 14.9028

Surface and Volume Properties
Accessible surface: 495.893	Positive charged surface: 323.353	Negative charged surface: 172.54	Volume: 253.625
Hydrophobic surface: 325.9	Hydrophilic surface: 169.993

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.