MMsINC Database Search


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MMsINC code: MMs02818078

Type: Neutral
Formula: C₁₄H₁₄N₄O

SMILES:

O(CC)c1ncnc2n(cnc12)-c1cc(ccc1)C

InChI:

InChI=1/C14H14N4O/c1-3-19-14-12-13(15-8-16-14)18(9-17-12)11-6-4-5-10(2)7-11/h4-9H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7764 kcal/mol

Physical Properties
Molecular Weight: 254.293 g/mol	logS: -4.35258	SlogP: 2.52262	Reactive groups: 0

Topological Properties
Globularity: 0.0364097	Sterimol/B1: 2.93045	Sterimol/B2: 2.98475	Sterimol/B3: 3.47484
Sterimol/B4: 5.38887	Sterimol/L: 16.5144

Surface and Volume Properties
Accessible surface: 499.561	Positive charged surface: 350.066	Negative charged surface: 149.495	Volume: 246.375
Hydrophobic surface: 386.739	Hydrophilic surface: 112.822

Pharmacophoric Properties
Hydrogen bond donors: 0	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.