MMsINC Database Search


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MMsINC code: MMs01334089

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O(C)c1ccc(\N=C\c2cc3c(nccc3)cc2)cc1N

InChI:

InChI=1/C17H15N3O/c1-21-17-7-5-14(10-15(17)18)20-11-12-4-6-16-13(9-12)3-2-8-19-16/h2-11H,18H2,1H3/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3014 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.66942	SlogP: 3.5762	Reactive groups: 0

Topological Properties
Globularity: 0.0200525	Sterimol/B1: 2.29245	Sterimol/B2: 2.59722	Sterimol/B3: 3.11011
Sterimol/B4: 5.95746	Sterimol/L: 18.1576

Surface and Volume Properties
Accessible surface: 537.03	Positive charged surface: 367.295	Negative charged surface: 164.489	Volume: 274.75
Hydrophobic surface: 435.891	Hydrophilic surface: 101.139

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.