MMsINC Database Search


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MMsINC code: MMs00095933

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

O=C1N(C(C(=O)Nc2nc(cc(n2)C)C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C17H16N4O3/c1-9-8-10(2)19-17(18-9)20-14(22)11(3)21-15(23)12-6-4-5-7-13(12)16(21)24/h4-8,11H,1-3H3,(H,18,19,20,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3106 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -4.38975	SlogP: 1.71664	Reactive groups: 0

Topological Properties
Globularity: 0.0562261	Sterimol/B1: 2.00144	Sterimol/B2: 3.67307	Sterimol/B3: 3.73548
Sterimol/B4: 8.02798	Sterimol/L: 17.0979

Surface and Volume Properties
Accessible surface: 574.084	Positive charged surface: 344.193	Negative charged surface: 229.891	Volume: 301.25
Hydrophobic surface: 430.992	Hydrophilic surface: 143.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.