MMsINC Database Search


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MMsINC code: MMs00088998

Type: Neutral
Formula: C₁₂H₁₇N₅O₄

SMILES:

O1CCN(CC1)c1nc2N(C)C(=O)NC(=O)c2n1CCO

InChI:

InChI=1/C12H17N5O4/c1-15-9-8(10(19)14-12(15)20)17(2-5-18)11(13-9)16-3-6-21-7-4-16/h18H,2-7H2,1H3,(H,14,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0111 kcal/mol

Physical Properties
Molecular Weight: 295.299 g/mol	logS: -1.41241	SlogP: -0.722	Reactive groups: 0

Topological Properties
Globularity: 0.134555	Sterimol/B1: 2.02222	Sterimol/B2: 3.10016	Sterimol/B3: 4.14863
Sterimol/B4: 8.95595	Sterimol/L: 12.8782

Surface and Volume Properties
Accessible surface: 497.384	Positive charged surface: 400.563	Negative charged surface: 96.8208	Volume: 258.75
Hydrophobic surface: 291.07	Hydrophilic surface: 206.314

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.