MMsINC Database Search


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MMsINC code: MMs01736915

Type: Neutral
Formula: C₁₈H₁₃N₃O₂

SMILES:

O(C(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1cccnc1)C

InChI:

InChI=1/C18H13N3O2/c1-23-18(22)15-9-13-12-6-2-3-7-14(12)20-17(13)16(21-15)11-5-4-8-19-10-11/h2-10,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0068 kcal/mol

Physical Properties
Molecular Weight: 303.321 g/mol	logS: -3.93501	SlogP: 3.5647	Reactive groups: 0

Topological Properties
Globularity: 0.0204039	Sterimol/B1: 2.20566	Sterimol/B2: 2.71973	Sterimol/B3: 2.80793
Sterimol/B4: 10.5622	Sterimol/L: 14.8343

Surface and Volume Properties
Accessible surface: 546.104	Positive charged surface: 335.912	Negative charged surface: 193.981	Volume: 283.25
Hydrophobic surface: 458.129	Hydrophilic surface: 87.975

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.