MMsINC Database Search


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MMsINC code: MMs01308746

Type: Tautomer
Formula: C₁₈H₁₆N₄

SMILES:

[nH]1c2c(cccc2)c(\C=N\Cc2nc3n(c2)C=CC=C3)c1C

InChI:

InChI=1/C18H16N4/c1-13-16(15-6-2-3-7-17(15)20-13)11-19-10-14-12-22-9-5-4-8-18(22)21-14/h2-9,11-12,20H,10H2,1H3/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8757 kcal/mol

Physical Properties
Molecular Weight: 288.354 g/mol	logS: -3.24071	SlogP: 4.05582	Reactive groups: 0

Topological Properties
Globularity: 0.0918225	Sterimol/B1: 2.46675	Sterimol/B2: 3.27381	Sterimol/B3: 4.73515
Sterimol/B4: 6.99009	Sterimol/L: 16.938

Surface and Volume Properties
Accessible surface: 556.779	Positive charged surface: 329.721	Negative charged surface: 221.243	Volume: 289.25
Hydrophobic surface: 475.699	Hydrophilic surface: 81.08

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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Parent related molecule:

MMs01308745
ENAMINE-ZINC03214177