MMsINC Database Search


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MMsINC code: MMs02454532

Type: Neutral
Formula: C₁₂H₁₇N₅O₄

SMILES:

O1C(CO)C(O)CC1n1c2nc(nc(OCC)c2nc1)N

InChI:

InChI=1/C12H17N5O4/c1-2-20-11-9-10(15-12(13)16-11)17(5-14-9)8-3-6(19)7(4-18)21-8/h5-8,18-19H,2-4H2,1H3,(H2,13,15,16)/t6-,7+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8569 kcal/mol

Physical Properties
Molecular Weight: 295.299 g/mol	logS: -2.34632	SlogP: -0.4566	Reactive groups: 0

Topological Properties
Globularity: 0.045801	Sterimol/B1: 2.24775	Sterimol/B2: 2.89383	Sterimol/B3: 3.7247
Sterimol/B4: 6.98753	Sterimol/L: 16.3734

Surface and Volume Properties
Accessible surface: 536.634	Positive charged surface: 422.074	Negative charged surface: 114.559	Volume: 261.625
Hydrophobic surface: 267.072	Hydrophilic surface: 269.562

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.