MMsINC Database Search


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MMsINC code: MMs01694161

Type: Tautomer
Formula: C₁₇H₁₉N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)C(C(=O)N(C)c1ccccc1)C)C

InChI:

InChI=1/C17H19N5O3/c1-11(15(23)19(2)12-8-6-5-7-9-12)22-10-18-14-13(22)16(24)21(4)17(25)20(14)3/h5-11H,1-4H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1633 kcal/mol

Physical Properties
Molecular Weight: 341.371 g/mol	logS: -2.90598	SlogP: 1.8444	Reactive groups: 0

Topological Properties
Globularity: 0.138631	Sterimol/B1: 2.02847	Sterimol/B2: 3.44059	Sterimol/B3: 5.78365
Sterimol/B4: 7.04794	Sterimol/L: 15.8833

Surface and Volume Properties
Accessible surface: 575.134	Positive charged surface: 406.589	Negative charged surface: 168.545	Volume: 317.5
Hydrophobic surface: 447.038	Hydrophilic surface: 128.096

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs01694160
ENAMINE-ZINC06654269