MMsINC Database Search


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MMsINC code: MMs00402803

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C1N(C)C(c2c1[nH]nc2C)c1ccccc1

InChI:

InChI=1/C13H13N3O/c1-8-10-11(15-14-8)13(17)16(2)12(10)9-6-4-3-5-7-9/h3-7,12H,1-2H3,(H,14,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8236 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -2.21767	SlogP: 1.98862	Reactive groups: 0

Topological Properties
Globularity: 0.251743	Sterimol/B1: 2.19038	Sterimol/B2: 3.15061	Sterimol/B3: 4.29631
Sterimol/B4: 8.33034	Sterimol/L: 11.1995

Surface and Volume Properties
Accessible surface: 427.301	Positive charged surface: 271.048	Negative charged surface: 156.253	Volume: 222.125
Hydrophobic surface: 317.45	Hydrophilic surface: 109.851

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.