MMsINC Database Search


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MMsINC code: MMs01606299

Type: Tautomer
Formula: C₁₇H₁₈N₄O₃

SMILES:

O=C1N(C2CCCC2)C(=O)N(Cc2nc3n(C=C(C=C3)C)c2)C1=O

InChI:

InChI=1/C17H18N4O3/c1-11-6-7-14-18-12(9-19(14)8-11)10-20-15(22)16(23)21(17(20)24)13-4-2-3-5-13/h6-9,13H,2-5,10H2,1H3


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8062 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -2.44034	SlogP: 2.2705	Reactive groups: 0

Topological Properties
Globularity: 0.0895571	Sterimol/B1: 2.42913	Sterimol/B2: 3.48469	Sterimol/B3: 4.53374
Sterimol/B4: 6.86259	Sterimol/L: 16.4118

Surface and Volume Properties
Accessible surface: 561.351	Positive charged surface: 347.436	Negative charged surface: 213.915	Volume: 300.75
Hydrophobic surface: 429.121	Hydrophilic surface: 132.23

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01606298
ENAMINE-ZINC05269132