MMsINC Database Search


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MMsINC code: MMs01167281

Type: Neutral
Formula: C₁₀H₁₃N₃O

SMILES:

O=C(N\N=C\C(C)C)c1cccnc1

InChI:

InChI=1/C10H13N3O/c1-8(2)6-12-13-10(14)9-4-3-5-11-7-9/h3-8H,1-2H3,(H,13,14)/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4432 kcal/mol

Physical Properties
Molecular Weight: 191.234 g/mol	logS: -0.92301	SlogP: 1.4532	Reactive groups: 0

Topological Properties
Globularity: 0.0489558	Sterimol/B1: 2.37442	Sterimol/B2: 3.43037	Sterimol/B3: 3.86428
Sterimol/B4: 4.87411	Sterimol/L: 14.3128

Surface and Volume Properties
Accessible surface: 431.878	Positive charged surface: 294.757	Negative charged surface: 137.121	Volume: 196.75
Hydrophobic surface: 300.976	Hydrophilic surface: 130.902

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