MMsINC Database Search


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MMsINC code: MMs03417479

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O=C1N(c2c(N(c3ncccc13)C)cccc2)C

InChI:

InChI=1/C14H13N3O/c1-16-11-7-3-4-8-12(11)17(2)14(18)10-6-5-9-15-13(10)16/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.135 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -2.40777	SlogP: 2.4395	Reactive groups: 0

Topological Properties
Globularity: 0.242697	Sterimol/B1: 2.31066	Sterimol/B2: 2.6619	Sterimol/B3: 5.38735
Sterimol/B4: 6.58269	Sterimol/L: 11.8023

Surface and Volume Properties
Accessible surface: 437.55	Positive charged surface: 308.928	Negative charged surface: 128.622	Volume: 231.875
Hydrophobic surface: 397.038	Hydrophilic surface: 40.512

Pharmacophoric Properties
Hydrogen bond donors: 0	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.