MMsINC Database Search


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MMsINC code: MMs00797011

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O=C(Nc1cc(ccc1C)C)c1ncn(n1)-c1ccccc1

InChI:

InChI=1/C17H16N4O/c1-12-8-9-13(2)15(10-12)19-17(22)16-18-11-21(20-16)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.139 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -4.13745	SlogP: 3.13644	Reactive groups: 0

Topological Properties
Globularity: 0.0119634	Sterimol/B1: 2.00128	Sterimol/B2: 2.21272	Sterimol/B3: 2.98799
Sterimol/B4: 7.60612	Sterimol/L: 17.4455

Surface and Volume Properties
Accessible surface: 554.638	Positive charged surface: 317.471	Negative charged surface: 237.166	Volume: 285.875
Hydrophobic surface: 482.208	Hydrophilic surface: 72.43

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.