MMsINC Database Search


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MMsINC code: MMs02304525

Type: Neutral
Formula: C₁₂H₁₇N₅O

SMILES:

O1CCCCC1n1c2ncnc(N(C)C)c2nc1

InChI:

InChI=1/C12H17N5O/c1-16(2)11-10-12(14-7-13-11)17(8-15-10)9-5-3-4-6-18-9/h7-9H,3-6H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4503 kcal/mol

Physical Properties
Molecular Weight: 247.302 g/mol	logS: -2.38214	SlogP: 1.6869	Reactive groups: 0

Topological Properties
Globularity: 0.0506795	Sterimol/B1: 2.83122	Sterimol/B2: 3.70051	Sterimol/B3: 4.24731
Sterimol/B4: 4.37409	Sterimol/L: 14.8903

Surface and Volume Properties
Accessible surface: 466.873	Positive charged surface: 415.92	Negative charged surface: 50.9534	Volume: 241.5
Hydrophobic surface: 390.979	Hydrophilic surface: 75.894

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.