MMsINC Database Search


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MMsINC code: MMs00091801

Type: Neutral
Formula: C₁₄H₂₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C(C)C)NC(CC)C)C

InChI:

InChI=1/C14H23N5O2/c1-7-9(4)15-13-16-11-10(19(13)8(2)3)12(20)18(6)14(21)17(11)5/h8-9H,7H2,1-6H3,(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.1017 kcal/mol

Physical Properties
Molecular Weight: 293.371 g/mol	logS: -2.59714	SlogP: 2.4117	Reactive groups: 0

Topological Properties
Globularity: 0.128377	Sterimol/B1: 2.07593	Sterimol/B2: 4.75972	Sterimol/B3: 5.57829
Sterimol/B4: 5.72853	Sterimol/L: 14.045

Surface and Volume Properties
Accessible surface: 533.608	Positive charged surface: 404.783	Negative charged surface: 128.826	Volume: 289
Hydrophobic surface: 372.753	Hydrophilic surface: 160.855

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.