MMsINC Database Search


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MMsINC code: MMs02909673

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

O=C1NC(=O)N(c2n(cnc12)C(C(=O)c1ccc(cc1)C)CC)C

InChI:

InChI=1/C17H18N4O3/c1-4-12(14(22)11-7-5-10(2)6-8-11)21-9-18-13-15(23)19-17(24)20(3)16(13)21/h5-9,12H,4H2,1-3H3,(H,19,23,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5832 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -3.89647	SlogP: 2.42062	Reactive groups: 0

Topological Properties
Globularity: 0.141634	Sterimol/B1: 2.45268	Sterimol/B2: 3.66291	Sterimol/B3: 5.76431
Sterimol/B4: 6.03748	Sterimol/L: 15.858

Surface and Volume Properties
Accessible surface: 535.081	Positive charged surface: 328.07	Negative charged surface: 207.011	Volume: 298.5
Hydrophobic surface: 353.06	Hydrophilic surface: 182.021

Pharmacophoric Properties
Hydrogen bond donors: 1	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.