MMsINC Database Search


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MMsINC code: MMs01041488

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O=C1NC(=NC(C1)c1ccc(cc1)C)NC(=O)c1cccnc1

InChI:

InChI=1/C17H16N4O2/c1-11-4-6-12(7-5-11)14-9-15(22)20-17(19-14)21-16(23)13-3-2-8-18-10-13/h2-8,10,14H,9H2,1H3,(H2,19,20,21,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.385 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -3.25606	SlogP: 1.83252	Reactive groups: 0

Topological Properties
Globularity: 0.0436422	Sterimol/B1: 2.35033	Sterimol/B2: 2.85277	Sterimol/B3: 3.81982
Sterimol/B4: 9.20966	Sterimol/L: 16.3287

Surface and Volume Properties
Accessible surface: 553.98	Positive charged surface: 353.196	Negative charged surface: 200.784	Volume: 290.25
Hydrophobic surface: 415.204	Hydrophilic surface: 138.776

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.