MMsINC Database Search


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MMsINC code: MMs00524638

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O(C)c1ccc(cc1)-c1nc2n(C=CC=C2)c1N

InChI:

InChI=1/C14H13N3O/c1-18-11-7-5-10(6-8-11)13-14(15)17-9-3-2-4-12(17)16-13/h2-9H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6105 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -3.09342	SlogP: 2.6384	Reactive groups: 0

Topological Properties
Globularity: 0.0184453	Sterimol/B1: 2.52833	Sterimol/B2: 2.94009	Sterimol/B3: 3.72953
Sterimol/B4: 4.47904	Sterimol/L: 15.8205

Surface and Volume Properties
Accessible surface: 459.355	Positive charged surface: 283.049	Negative charged surface: 176.306	Volume: 234.75
Hydrophobic surface: 394.702	Hydrophilic surface: 64.653

Pharmacophoric Properties
Hydrogen bond donors: 1	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.