MMsINC Database Search


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MMsINC code: MMs00076535

Type: Neutral
Formula: C₁₂H₁₇N₅O₃

SMILES:

O1CCN(CC1)c1nc2N(C)C(=O)N(C)C(=O)c2n1C

InChI:

InChI=1/C12H17N5O3/c1-14-8-9(15(2)12(19)16(3)10(8)18)13-11(14)17-4-6-20-7-5-17/h4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4955 kcal/mol

Physical Properties
Molecular Weight: 279.3 g/mol	logS: -1.50896	SlogP: 0.2577	Reactive groups: 0

Topological Properties
Globularity: 0.0416141	Sterimol/B1: 2.06158	Sterimol/B2: 2.52554	Sterimol/B3: 3.56839
Sterimol/B4: 7.37949	Sterimol/L: 13.8209

Surface and Volume Properties
Accessible surface: 478.798	Positive charged surface: 413.686	Negative charged surface: 65.1114	Volume: 253
Hydrophobic surface: 364.983	Hydrophilic surface: 113.815

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.