MMsINC Database Search


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MMsINC code: MMs00879702

Type: Neutral
Formula: C₁₇H₂₁N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccccc1C)NCCO)C

InChI:

InChI=1/C17H21N5O3/c1-11-6-4-5-7-12(11)10-22-13-14(19-16(22)18-8-9-23)20(2)17(25)21(3)15(13)24/h4-7,23H,8-10H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9973 kcal/mol

Physical Properties
Molecular Weight: 343.387 g/mol	logS: -3.12581	SlogP: 1.55222	Reactive groups: 0

Topological Properties
Globularity: 0.105017	Sterimol/B1: 3.63753	Sterimol/B2: 3.82468	Sterimol/B3: 5.26125
Sterimol/B4: 6.49083	Sterimol/L: 14.2068

Surface and Volume Properties
Accessible surface: 561.091	Positive charged surface: 431.101	Negative charged surface: 129.99	Volume: 320.625
Hydrophobic surface: 426.799	Hydrophilic surface: 134.292

Pharmacophoric Properties
Hydrogen bond donors: 2	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.