MMsINC Database Search


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MMsINC code: MMs00327618

Type: Neutral
Formula: C₁₄H₁₇N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)C(C)=C(N3CC(=O)C)C)C

InChI:

InChI=1/C14H17N5O3/c1-7(20)6-18-8(2)9(3)19-10-11(15-13(18)19)16(4)14(22)17(5)12(10)21/h6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5723 kcal/mol

Physical Properties
Molecular Weight: 303.322 g/mol	logS: -2.35667	SlogP: 1.1423	Reactive groups: 1

Topological Properties
Globularity: 0.0438317	Sterimol/B1: 2.44846	Sterimol/B2: 3.12758	Sterimol/B3: 3.74904
Sterimol/B4: 7.4413	Sterimol/L: 14.5432

Surface and Volume Properties
Accessible surface: 519.259	Positive charged surface: 365.651	Negative charged surface: 153.608	Volume: 277.125
Hydrophobic surface: 390.14	Hydrophilic surface: 129.119

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

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Ions/Tautomers related molecules: no related molecules available.