MMsINC Database Search


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MMsINC code: MMs00269427

Type: Neutral
Formula: C₁₃H₁₆N₄O

SMILES:

O=C1NC(=Nc2c1cccc2)CN1CCNCC1

InChI:

InChI=1/C13H16N4O/c18-13-10-3-1-2-4-11(10)15-12(16-13)9-17-7-5-14-6-8-17/h1-4,14H,5-9H2,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5459 kcal/mol

Physical Properties
Molecular Weight: 244.298 g/mol	logS: -2.00512	SlogP: 0.3652	Reactive groups: 0

Topological Properties
Globularity: 0.0515574	Sterimol/B1: 2.95095	Sterimol/B2: 3.4571	Sterimol/B3: 3.46898
Sterimol/B4: 5.78283	Sterimol/L: 13.7833

Surface and Volume Properties
Accessible surface: 453.708	Positive charged surface: 334.221	Negative charged surface: 119.487	Volume: 234
Hydrophobic surface: 340.262	Hydrophilic surface: 113.446

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

MMs00269428
ASINEX-ZINC02338583