MMsINC Database Search


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MMsINC code: MMs01308835

Type: Neutral
Formula: C₁₂H₁₇N₅O₄

SMILES:

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

InChI:

InChI=1/C12H17N5O4/c1-15-10-9(11(20)16(2)12(15)21)17(7-14-10)6-8(19)13-4-3-5-18/h7,18H,3-6H2,1-2H3,(H,13,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.6492 kcal/mol

Physical Properties
Molecular Weight: 295.299 g/mol	logS: -0.86013	SlogP: -0.7101	Reactive groups: 0

Topological Properties
Globularity: 0.0590994	Sterimol/B1: 2.56678	Sterimol/B2: 3.90449	Sterimol/B3: 4.67327
Sterimol/B4: 6.13127	Sterimol/L: 16.8756

Surface and Volume Properties
Accessible surface: 531.523	Positive charged surface: 429.471	Negative charged surface: 102.051	Volume: 264.125
Hydrophobic surface: 347.434	Hydrophilic surface: 184.089

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.