MMsINC Database Search


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MMsINC code: MMs03411370

Type: Neutral
Formula: C₁₃H₁₂N₄O

SMILES:

O=C1Nc2cccnc2N(c2ncccc12)CC

InChI:

InChI=1/C13H12N4O/c1-2-17-11-9(5-3-7-14-11)13(18)16-10-6-4-8-15-12(10)17/h3-8H,2H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3399 kcal/mol

Physical Properties
Molecular Weight: 240.266 g/mol	logS: -1.89409	SlogP: 2.2003	Reactive groups: 0

Topological Properties
Globularity: 0.336285	Sterimol/B1: 2.56666	Sterimol/B2: 3.10981	Sterimol/B3: 5.24542
Sterimol/B4: 6.52731	Sterimol/L: 11.8341

Surface and Volume Properties
Accessible surface: 437.447	Positive charged surface: 294.991	Negative charged surface: 142.456	Volume: 225.375
Hydrophobic surface: 330.733	Hydrophilic surface: 106.714

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.