MMsINC Database Search


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MMsINC code: MMs02117646

Type: Neutral
Formula: C₁₅H₁₄N₄O

SMILES:

O=C1NC(=Nc2c1cccc2)CNCc1cccnc1

InChI:

InChI=1/C15H14N4O/c20-15-12-5-1-2-6-13(12)18-14(19-15)10-17-9-11-4-3-7-16-8-11/h1-8,17H,9-10H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3368 kcal/mol

Physical Properties
Molecular Weight: 266.304 g/mol	logS: -2.46815	SlogP: 1.9112	Reactive groups: 0

Topological Properties
Globularity: 0.0484354	Sterimol/B1: 3.33882	Sterimol/B2: 3.52839	Sterimol/B3: 3.70581
Sterimol/B4: 6.20713	Sterimol/L: 15.0278

Surface and Volume Properties
Accessible surface: 511.054	Positive charged surface: 342.371	Negative charged surface: 168.682	Volume: 255.125
Hydrophobic surface: 394.452	Hydrophilic surface: 116.602

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02117647
KEYORGANICS-ZINC04025621