MMsINC Database Search


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MMsINC code: MMs00097513

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(NCc1cccnc1)c1ccc(N)cc1

InChI:

InChI=1/C13H13N3O/c14-12-5-3-11(4-6-12)13(17)16-9-10-2-1-7-15-8-10/h1-8H,9,14H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0856 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -1.76165	SlogP: 1.8602	Reactive groups: 0

Topological Properties
Globularity: 0.0500983	Sterimol/B1: 2.58683	Sterimol/B2: 2.99409	Sterimol/B3: 4.64218
Sterimol/B4: 5.33019	Sterimol/L: 14.9675

Surface and Volume Properties
Accessible surface: 461.966	Positive charged surface: 303.909	Negative charged surface: 158.057	Volume: 222.25
Hydrophobic surface: 338.469	Hydrophilic surface: 123.497

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.