MMsINC Database Search


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MMsINC code: MMs03106233

Type: Neutral
Formula: C₁₅H₁₄N₄O₂

SMILES:

O(C)c1ccccc1CCN1c2ncncc2N=CC1=O

InChI:

InChI=1/C15H14N4O2/c1-21-13-5-3-2-4-11(13)6-7-19-14(20)9-17-12-8-16-10-18-15(12)19/h2-5,8-10H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.481 kcal/mol

Physical Properties
Molecular Weight: 282.303 g/mol	logS: -2.88053	SlogP: 1.77677	Reactive groups: 0

Topological Properties
Globularity: 0.0265879	Sterimol/B1: 2.66549	Sterimol/B2: 2.69547	Sterimol/B3: 2.76702
Sterimol/B4: 7.46712	Sterimol/L: 14.3458

Surface and Volume Properties
Accessible surface: 505.96	Positive charged surface: 375.991	Negative charged surface: 129.969	Volume: 261.5
Hydrophobic surface: 372.891	Hydrophilic surface: 133.069

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.