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MMsINC code: MMs03265374

Type: Neutral
Formula: C₇H₁₁N₃O

SMILES:

O=C(C(N)Cc1[nH]cnc1)C

InChI:

InChI=1/C7H11N3O/c1-5(11)7(8)2-6-3-9-4-10-6/h3-4,7H,2,8H2,1H3,(H,9,10)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1846 kcal/mol

Physical Properties
Molecular Weight: 153.185 g/mol	logS: -0.20712	SlogP: -0.13153	Reactive groups: 0

Topological Properties
Globularity: 0.10257	Sterimol/B1: 2.2992	Sterimol/B2: 2.75871	Sterimol/B3: 3.14689
Sterimol/B4: 4.88319	Sterimol/L: 11.2285

Surface and Volume Properties
Accessible surface: 344.375	Positive charged surface: 260.79	Negative charged surface: 83.5847	Volume: 151.75
Hydrophobic surface: 215.659	Hydrophilic surface: 128.716

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03265375
PUBCHEM-ZINC05423736