MMsINC Database Search


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MMsINC code: MMs02425018

Type: Neutral
Formula: C₁₂H₁₇N₅O₄

SMILES:

O1CC(O)C(O)C(O)C1n1c2ncnc(N(C)C)c2nc1

InChI:

InChI=1/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(18)3-21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9+,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.312 kcal/mol

Physical Properties
Molecular Weight: 295.299 g/mol	logS: -1.16921	SlogP: -1.4007	Reactive groups: 0

Topological Properties
Globularity: 0.080094	Sterimol/B1: 3.32419	Sterimol/B2: 3.83762	Sterimol/B3: 4.25951
Sterimol/B4: 4.55843	Sterimol/L: 14.9124

Surface and Volume Properties
Accessible surface: 500.069	Positive charged surface: 438.925	Negative charged surface: 61.144	Volume: 259.375
Hydrophobic surface: 307.129	Hydrophilic surface: 192.94

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.