MMsINC Database Search


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MMsINC code: MMs02686854

Type: Neutral
Formula: C₁₂H₁₁N₃O

SMILES:

O=C(NCc1cccnc1)c1ccncc1

InChI:

InChI=1/C12H11N3O/c16-12(11-3-6-13-7-4-11)15-9-10-2-1-5-14-8-10/h1-8H,9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3701 kcal/mol

Physical Properties
Molecular Weight: 213.24 g/mol	logS: -0.78263	SlogP: 1.673	Reactive groups: 0

Topological Properties
Globularity: 0.0678537	Sterimol/B1: 2.5949	Sterimol/B2: 3.81953	Sterimol/B3: 4.63171
Sterimol/B4: 4.72869	Sterimol/L: 14.3226

Surface and Volume Properties
Accessible surface: 433.786	Positive charged surface: 306.719	Negative charged surface: 127.067	Volume: 207.875
Hydrophobic surface: 354.857	Hydrophilic surface: 78.929

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.