MMsINC Database Search


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MMsINC code: MMs00268510

Type: Neutral
Formula: C₁₂H₁₇N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)NCCC)C

InChI:

InChI=1/C12H17N5O3/c1-4-5-13-8(18)6-17-7-14-10-9(17)11(19)16(3)12(20)15(10)2/h7H,4-6H2,1-3H3,(H,13,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.3408 kcal/mol

Physical Properties
Molecular Weight: 279.3 g/mol	logS: -1.38988	SlogP: 0.3175	Reactive groups: 0

Topological Properties
Globularity: 0.0648189	Sterimol/B1: 2.63432	Sterimol/B2: 4.33792	Sterimol/B3: 4.52268
Sterimol/B4: 5.65407	Sterimol/L: 16.0406

Surface and Volume Properties
Accessible surface: 513.424	Positive charged surface: 408.514	Negative charged surface: 104.91	Volume: 256.75
Hydrophobic surface: 363.463	Hydrophilic surface: 149.961

Pharmacophoric Properties
Hydrogen bond donors: 1	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.