MMsINC Database Search


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MMsINC code: MMs02423741

Type: Neutral
Formula: C₁₂H₁₇N₅O₃

SMILES:

OC1C(O)C(n2c3ncnc(NC)c3nc2)CC1CO

InChI:

InChI=1/C12H17N5O3/c1-13-11-8-12(15-4-14-11)17(5-16-8)7-2-6(3-18)9(19)10(7)20/h4-7,9-10,18-20H,2-3H2,1H3,(H,13,14,15)/t6-,7-,9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3604 kcal/mol

Physical Properties
Molecular Weight: 279.3 g/mol	logS: -1.29299	SlogP: -0.7614	Reactive groups: 0

Topological Properties
Globularity: 0.078899	Sterimol/B1: 2.98587	Sterimol/B2: 3.30857	Sterimol/B3: 3.76408
Sterimol/B4: 4.55809	Sterimol/L: 15.8999

Surface and Volume Properties
Accessible surface: 497.167	Positive charged surface: 410.572	Negative charged surface: 86.5948	Volume: 252.375
Hydrophobic surface: 264.594	Hydrophilic surface: 232.573

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.